core::io::pdb::AtomInformation Class Reference

A class that contains information for individual atoms. More...

#include <file_data.hh>

Collaboration diagram for core::io::pdb::AtomInformation:

Public Member Functions
	AtomInformation ()
	default constructor to initialize all values More...

Public Attributes
bool	isHet
	For now, all member names have the same names as fields in PDB standard. More...
int	serial
String	name
char	altLoc
String	resName
char	chainID
int	resSeq
char	iCode
double	x
double	y
double	z
double	occupancy
double	temperature
String	element
int	terCount

Friends
std::ostream &	operator<< (std::ostream &os, AtomInformation const &ai)
	Debug printing, serializing to Tracer like object. More...

Detailed Description

A class that contains information for individual atoms.

Only fields that are present in the PDB file will be initialized; others will have the default value. This class basically reflects the structure of 'ATOM' lines in PDB file format.

Definition at line 63 of file file_data.hh.

Constructor & Destructor Documentation

core::io::pdb::AtomInformation::AtomInformation ( )

inline

default constructor to initialize all values

Definition at line 67 of file file_data.hh.

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  os, AtomInformation const &  ai  )

friend

Debug printing, serializing to Tracer like object.

Definition at line 99 of file file_data.hh.

Member Data Documentation

char core::io::pdb::AtomInformation::altLoc

Definition at line 87 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), and core::io::pdb::PDB_DReader::createFileData().

char core::io::pdb::AtomInformation::chainID

Definition at line 89 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

String core::io::pdb::AtomInformation::element

Definition at line 95 of file file_data.hh.

Referenced by core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

char core::io::pdb::AtomInformation::iCode

Definition at line 91 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

bool core::io::pdb::AtomInformation::isHet

For now, all member names have the same names as fields in PDB standard.

Definition at line 84 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

String core::io::pdb::AtomInformation::name

Definition at line 86 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

double core::io::pdb::AtomInformation::occupancy

Definition at line 93 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

String core::io::pdb::AtomInformation::resName

Definition at line 88 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

int core::io::pdb::AtomInformation::resSeq

Definition at line 90 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

int core::io::pdb::AtomInformation::serial

Definition at line 85 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

double core::io::pdb::AtomInformation::temperature

Definition at line 94 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

int core::io::pdb::AtomInformation::terCount

Definition at line 96 of file file_data.hh.

Referenced by core::io::pdb::PDB_DReader::createFileData().

double core::io::pdb::AtomInformation::x

Definition at line 92 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

double core::io::pdb::AtomInformation::y

Definition at line 92 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

double core::io::pdb::AtomInformation::z

Definition at line 92 of file file_data.hh.

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

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The documentation for this class was generated from the following file:

• src/core/io/pdb/file_data.hh